4-Bromo-2-methyl-2,3-dihydro-1H-inden-1-one

Introduction

CAS No. :	174702-59-1	MDL No. :	MFCD09881709
Formula :	C10H9BrO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	AHMJTIYXKJRVFF-UHFFFAOYSA-N
M.W :	225.08	Pubchem ID :	10537152
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.3
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	52.0
TPSA :	17.07 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.59 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.25
Log Po/w (XLOGP3) :	2.93
Log Po/w (WLOGP) :	2.82
Log Po/w (MLOGP) :	2.71
Log Po/w (SILICOS-IT) :	3.47
Consensus Log Po/w :	2.84

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-3.45
Solubility :	0.0796 mg/ml ; 0.000354 mol/l
Class :	Soluble
Log S (Ali) :	-2.95
Solubility :	0.252 mg/ml ; 0.00112 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.13
Solubility :	0.0166 mg/ml ; 0.0000738 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.58

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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